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- ChemComp-185: (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 185
NameName: (6-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-{[4-(aminomethyl)phenyl]amino}-5-bromopyrimidin-4-yl)methanol

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Chemical information

Composition
Formula: C21H16BrN5O2 / Number of atoms: 45 / Formula weight: 450.288 / Formal charge: 0
Others

1suq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 185 / Model coordinates PDB-ID: 1SUQ
History
Create componentApr 15, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04N#Cc3cc(c(Oc1nc(nc(c1Br)CO)Nc2ccc(C#N)cc2)c(c3)C)C
CACTVS 3.341Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(CO)c2Br)C#N
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)CO)Br)C)C#N

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SMILES CANONICAL

CACTVS 3.341Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(CO)c2Br)C#N
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)CO)Br)C)C#N

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InChI

InChI 1.03InChI=1S/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)

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InChIKey

InChI 1.03LSIZSSASMKSUIU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-({5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
OpenEye OEToolkits 1.5.04-[5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile

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PDB entries

Showing all 1 items

PDB-1suq:
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R185545

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